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- ChemComp-Y6H: 4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}a... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y6H
NameName: 4-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid

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Chemical information

Composition
Formula: C25H33NO5 / Number of atoms: 64 / Formula weight: 427.533 / Formal charge: 0
Others

8flm

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y6H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FLM
History
Create componentJan 6, 2023
Initial releaseNov 1, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC1(C)COC(OC1)(c1ccc(CNc2ccc(cc2OC)C(=O)O)cc1)C(C)(C)C
CACTVS 3.385COc1cc(ccc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(=O)O)C(C)(C)C)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1NCc2ccc(cc2)C3(OCC(C)(C)CO3)C(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CC1(COC(OC1)(c2ccc(cc2)CNc3ccc(cc3OC)C(=O)O)C(C)(C)C)C

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InChI

InChI 1.06InChI=1S/C25H33NO5/c1-23(2,3)25(30-15-24(4,5)16-31-25)19-10-7-17(8-11-19)14-26-20-12-9-18(22(27)28)13-21(20)29-6/h7-13,26H,14-16H2,1-6H3,(H,27,28)

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InChIKey

InChI 1.06CZSPKEVHLRWAFC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({[4-(2-tert-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methyl}amino)-3-methoxybenzoic acid
OpenEye OEToolkits 2.0.74-[[4-(2-~{tert}-butyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]methylamino]-3-methoxy-benzoic acid

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PDB entries

Showing all 5 items

PDB-8flk:
Cryo-EM structure of STING oligomer bound to cGAMP and NVS-STG2

PDB-8flm:
Cryo-EM structure of STING oligomer bound to cGAMP, NVS-STG2 and C53

PDB-9dan:
STING oligomer bound to PI(4,5)P2

PDB-9dat:
STING oligomer bound to PI(3,5)P2

PDB-9dav:
STING oligomer bound to cGAMP and STG2 in the presence of PI4P

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